CID 118585

33981-19-0

Structural Information

Molecular Formula

C₁₉H₁₉N₃O₄S

SMILES

CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C19H19N3O4S/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27(24,25)26/h4-12H,1-3H3,(H,24,25,26)

InChIKey

VRZMESZQDKLNTR-UHFFFAOYSA-N

Compound name

4-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 41
Patents: 385.10962 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	386.116896	190.5
[M+Na]+	408.098838	199.5
[M-H]-	384.102344	199.0
[M+NH4]+	403.143443	201.6
[M+K]+	424.072778	194.3
[M+H-H2O]+	368.106880	182.0
[M+HCOO]-	430.107821	206.2
[M+CH3COO]-	444.123471	219.0
[M+Na-2H]-	406.084286	189.6
[M]+	385.10907142	194.4
[M]-	385.11016858	194.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe